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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F04%3A00101141%21RIV%2F2005%2FAV0%2FA54005%2FN
rdf:type
n9:Vysledek skos:Concept
dcterms:description
The electronic and vibrational spectra of the 1: 1 clusters of 2-aminopyridine (2AP) with ammonia have been measured using resonant two-photon ionization (R2PI) and IR/R2PI vibrational spectroscopy. Density functional theory calculations were performed to identify structures and assign the vibrational spectra in the NH stretch region. The two lowest-energy isomers have been identified. In isomer 1, which is the global minimum energy structure, ammonia forms a strong H bond with the amino group and a weak one with the aromatic nitrogen. The vibrations of the groups involved in this H bonding exhibit red shifts of I 10 cm(-1) for the donating amino N-H and of 69 cm(-1) for the donating N-H group of ammonia. The degeneracy of the two asymmetrical vibrations of ammonia is removed in the cluster, with the corresponding bands at 3438 and 3406 cm(-1). In isomer 11 ammonia forms an H bond to the N-H group which points away from the aromatic nitrogen. Elektronická a vibrační spektra 1:1 klastrů 2-aminopyridinu (AP) s amoniakem byla měřena IR/R2PI vibrační spektroskopií za použití dvoufotonové ionizace (R2PI). Výpočty metodou funkcionální hustoty byly provedeny pro identifikaci struktur a přiřazení vibračních spekter v NH valenční oblasti. Byly identifikovány dva isomery s nejnižší energií. V isomeru I, který má strukturu s nejnižší globální energií, amoniak vytváří silnou vodíkovou vazbu s aminoskupinou a slabou vazbu s aromatickým dusíkem. Vibrace skupin tvořících tuto vodíkovou vazbu vykazují červený posum 110 cm-1 pro donatovou N-H vazbu v aminoskupině a 69cm-1 pro donatovou N-H vazbu v amoniaku. Degenerace dvou asymetrických vibrací amoniaku s pásy u 3438 a 3406 cm-1 je v klastru odstraněna. V isomeru II vytváří a amoniak vodíkovou vazbu k skupině N-H směřující od aromatického dusíku.tato vazba je slabší než odpovídající vazba v isomeru I. Valenční vibrace N-H vázané vodíkem vykazuje v aminoskupině červený posun 66 cm-1, kd... The electronic and vibrational spectra of the 1: 1 clusters of 2-aminopyridine (2AP) with ammonia have been measured using resonant two-photon ionization (R2PI) and IR/R2PI vibrational spectroscopy. Density functional theory calculations were performed to identify structures and assign the vibrational spectra in the NH stretch region. The two lowest-energy isomers have been identified. In isomer 1, which is the global minimum energy structure, ammonia forms a strong H bond with the amino group and a weak one with the aromatic nitrogen. The vibrations of the groups involved in this H bonding exhibit red shifts of I 10 cm(-1) for the donating amino N-H and of 69 cm(-1) for the donating N-H group of ammonia. The degeneracy of the two asymmetrical vibrations of ammonia is removed in the cluster, with the corresponding bands at 3438 and 3406 cm(-1). In isomer 11 ammonia forms an H bond to the N-H group which points away from the aromatic nitrogen.
dcterms:title
Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy Struktura a vodíková vazba různých isomerů 2-aminopyridin . NH3 studovaná IR/R2PI spektroskopií
skos:prefLabel
Struktura a vodíková vazba různých isomerů 2-aminopyridin . NH3 studovaná IR/R2PI spektroskopií Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy
skos:notation
RIV/61388955:_____/04:00101141!RIV/2005/AV0/A54005/N
n4:strany
3338;3343
n4:aktivita
n6:Z n6:P
n4:aktivity
P(LN00A032), Z(AV0Z4040901)
n4:cisloPeriodika
16
n4:dodaniDat
n7:2005
n4:domaciTvurceVysledku
n18:1747681
n4:druhVysledku
n16:J
n4:duvernostUdaju
n5:S
n4:entitaPredkladatele
n8:predkladatel
n4:idSjednocenehoVysledku
588505
n4:idVysledku
RIV/61388955:_____/04:00101141
n4:jazykVysledku
n12:eng
n4:klicovaSlova
infrared depletion spectroscopy; clusters; gas-phase
n4:klicoveSlovo
n14:gas-phase n14:clusters n14:infrared%20depletion%20spectroscopy
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[957FB23AF2B9]
n4:nazevZdroje
Journal of Physical Chemistry
n4:obor
n15:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
4
n4:projekt
n17:LN00A032
n4:rokUplatneniVysledku
n7:2004
n4:svazekPeriodika
108
n4:tvurceVysledku
Vaupel, S. Brutschy, B. Wu, R. Nachtigall, Petr
n4:zamer
n11:AV0Z4040901
s:issn
1089-5639
s:numberOfPages
6